1-[[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea

C19H29N3O2 — CID 124841019

IUPAC1-[[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea
SMILESC[C@@H]1OCC[C@@H]1NC(=O)NC[C@@H]1C[C@@H](C)N(Cc2ccccc2)C1
InChIInChI=1S/C19H29N3O2/c1-14-10-17(13-22(14)12-16-6-4-3-5-7-16)11-20-19(23)21-18-8-9-24-15(18)2/h3-7,14-15,17-18H,8-13H2,1-2H3,(H2,20,21,23)/t14-,15+,17+,18+/m1/s1
InChIKeyVADSUVNKZSONEY-FZCLSBEQSA-N
MW331.46 g/mol
LogP2.37
Rot. Bonds5

About 1-[[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea

1-[[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea (PubChem CID 124841019) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea.

Molecular Properties

Compound Name1-[[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea
PubChem CID124841019
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea
SMILESC[C@@H]1OCC[C@@H]1NC(=O)NC[C@@H]1C[C@@H](C)N(Cc2ccccc2)C1
InChIInChI=1S/C19H29N3O2/c1-14-10-17(13-22(14)12-16-6-4-3-5-7-16)11-20-19(23)21-18-8-9-24-15(18)2/h3-7,14-15,17-18H,8-13H2,1-2H3,(H2,20,21,23)/t14-,15+,17+,18+/m1/s1
InChIKeyVADSUVNKZSONEY-FZCLSBEQSA-N
XLogP2.37
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-bis[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]urea
CID 166232254
1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
CID 129446372
N-[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]-3,5-dihydroxybenzamide
CID 86801413
(3R)-N-[[(3R,5S)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]-3-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide
CID 124845128
(2R,4S)-1-benzyl-2-methyl-4-[(sulfamoylamino)methyl]pyrrolidine
CID 124569518
2-[(2-methyloxolan-3-yl)carbamoylamino]-3-phenylpropanoic acid
CID 82728421
tert-butyl N-[(3S,4R,6S)-1-benzyl-4,6-dimethylpiperidin-3-yl]carbamate
CID 124710264
tert-butyl N-[(3R,4S,6R)-1-benzyl-4,6-dimethylpiperidin-3-yl]carbamate
CID 95242142
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea
CID 129421262
2-amino-N-(2-methyloxolan-3-yl)-4-phenylbutanamide
CID 114929264
1-[(1R,2R)-2-methylcyclopropyl]-3-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 129423731
1-benzyl-6-methylpiperidine-3,4-diol
CID 6421584

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea?
The IUPAC name of 1-[[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea (CID 124841019) is 1-[[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea.
What is the SMILES notation for 1-[[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea?
The canonical SMILES for 1-[[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea is C[C@@H]1OCC[C@@H]1NC(=O)NC[C@@H]1C[C@@H](C)N(Cc2ccccc2)C1.
What is the InChIKey of 1-[[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea?
The InChIKey is VADSUVNKZSONEY-FZCLSBEQSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-14-10-17(13-22(14)12-16-6-4-3-5-7-16)11-20-19(23)21-18-8-9-24-15(18)2/h3-7,14-15,17-18H,8-13H2,1-2H3,(H2,20,21,23)/t14-,15+,17+,18+/m1/s1.
What are the key properties of 1-[[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea?
1-[[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea has a molecular weight of 331.46 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea is sourced from PubChem (CID 124841019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).